N-(cyclopropylmethyl)-4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide

C24H24F2N6O3S — CID 162477901

IUPACN-(cyclopropylmethyl)-4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
SMILESCN1C(=O)C(c2c(F)cccc2F)N(C)c2nc(Nc3ccc(S(=O)(=O)NCC4CC4)cc3)ncc21
InChIInChI=1S/C24H24F2N6O3S/c1-31-19-13-27-24(29-15-8-10-16(11-9-15)36(34,35)28-12-14-6-7-14)30-22(19)32(2)21(23(31)33)20-17(25)4-3-5-18(20)26/h3-5,8-11,13-14,21,28H,6-7,12H2,1-2H3,(H,27,29,30)
InChIKeyOJDAPOGJFHOPNZ-UHFFFAOYSA-N
MW514.56 g/mol
LogP3.34
Rot. Bonds7

About N-(cyclopropylmethyl)-4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide

N-(cyclopropylmethyl)-4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide (PubChem CID 162477901) has the molecular formula C24H24F2N6O3S and a molecular weight of 514.56 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
PubChem CID162477901
Molecular FormulaC24H24F2N6O3S
Molecular Weight514.56 g/mol
Exact Mass514.16
IUPAC NameN-(cyclopropylmethyl)-4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
SMILESCN1C(=O)C(c2c(F)cccc2F)N(C)c2nc(Nc3ccc(S(=O)(=O)NCC4CC4)cc3)ncc21
InChIInChI=1S/C24H24F2N6O3S/c1-31-19-13-27-24(29-15-8-10-16(11-9-15)36(34,35)28-12-14-6-7-14)30-22(19)32(2)21(23(31)33)20-17(25)4-3-5-18(20)26/h3-5,8-11,13-14,21,28H,6-7,12H2,1-2H3,(H,27,29,30)
InChIKeyOJDAPOGJFHOPNZ-UHFFFAOYSA-N
XLogP3.34
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
The IUPAC name of N-(cyclopropylmethyl)-4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide (CID 162477901) is N-(cyclopropylmethyl)-4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide is CN1C(=O)C(c2c(F)cccc2F)N(C)c2nc(Nc3ccc(S(=O)(=O)NCC4CC4)cc3)ncc21.
What is the InChIKey of N-(cyclopropylmethyl)-4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
The InChIKey is OJDAPOGJFHOPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O3S/c1-31-19-13-27-24(29-15-8-10-16(11-9-15)36(34,35)28-12-14-6-7-14)30-22(19)32(2)21(23(31)33)20-17(25)4-3-5-18(20)26/h3-5,8-11,13-14,21,28H,6-7,12H2,1-2H3,(H,27,29,30).
What are the key properties of N-(cyclopropylmethyl)-4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide?
N-(cyclopropylmethyl)-4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide has a molecular weight of 514.56 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 162477901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).